[Wien] Basic question of convergence of structure

[Laurence Marks]

Assuming that the composition is the same and the technical parameters are
comparable, I would say that there is a 90% probability that the one that
converged in 25 iterations is lower in energy -- and a 10% uncertainty.

---
Professor Laurence Marks (Laurie)
www.numis.northwestern.edu
https://scholar.google.com/citations?user=zmHhI9gAAAAJ&hl=en
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Tue, Mar 19, 2024, 21:25 shamik chakrabarti <shamik15041981 at gmail.com>
wrote:

> Dear Wien2k users,
>
>                        I have a basic question regarding convergence
> achieved in structural model. If we see that one type of structure (with
> definite space group symmetry) converge smoothly with much less number of
> iteration ~ 25 iterations while another type of structure with primitive
> lattice converge with a large number iterations ~ 100 iterations, can we
> qualitatively conclude that structure 1 is more stable & correct structure
> in comparison to structure 2, before simulating energy of the two
> structures for comparison.
>
> Looking forward to your response eagerly.
>
> with regards,
>
> --
> Dr. Shamik Chakrabarti
> Research Fellow
> Department of Physics
> Indian Institute of Technology Patna
> Bihta-801103
> Patna
> Bihar, India
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